I. Bahar, Junhan Cho, P. Doruker, B. Erman, T. Haliloglu, Eung-Gun Kim, W. Mattice, L. Monnerie, R. Rapold
A brief review is presented of the current status of three relatively new methods that offer computational advantages in certain simulations of the dynamics ofpolymers. One method uses the computationally efficient dynamic rotational isomeric model to extend the timescale of information extracted from a conventional, computationally intensive, molecular dynamics trajectory. Another method slowly drives torsion angle through a rotational isomeric state transition, and examines the behavior of the remaining torsions, i¬=j, as the transition takes place at torsion j, in order to identify the mechanisms of bond motion in dense media. The third method employs rotational isomeric state models of chains that have been mapped onto high coordination lattices, thereby extending the size of the system and the timescale of the simulation.
{"title":"Three approaches that may permit more efficient simulation of the dynamics of atomistic models of polymers","authors":"I. Bahar, Junhan Cho, P. Doruker, B. Erman, T. Haliloglu, Eung-Gun Kim, W. Mattice, L. Monnerie, R. Rapold","doi":"10.5072/ZENODO.19294","DOIUrl":"https://doi.org/10.5072/ZENODO.19294","url":null,"abstract":"A brief review is presented of the current status of three relatively new methods that offer computational advantages in certain simulations of the dynamics ofpolymers. One method uses the computationally efficient dynamic rotational isomeric model to extend the timescale of information extracted from a conventional, computationally intensive, molecular dynamics trajectory. Another method slowly drives torsion angle through a rotational isomeric state transition, and examines the behavior of the remaining torsions, i¬=j, as the transition takes place at torsion j, in order to identify the mechanisms of bond motion in dense media. The third method employs rotational isomeric state models of chains that have been mapped onto high coordination lattices, thereby extending the size of the system and the timescale of the simulation.","PeriodicalId":91823,"journal":{"name":"Trends in polymer science","volume":"5 1","pages":"155-160"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"70787820","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 1997-01-01DOI: 10.1007/978-1-4757-5559-6_3
G. Pickett, D. Jasnow, A. Balazs
{"title":"Brownian Motion Simulation of Chain Pullout: Modeling Fracture in Polymer Blends","authors":"G. Pickett, D. Jasnow, A. Balazs","doi":"10.1007/978-1-4757-5559-6_3","DOIUrl":"https://doi.org/10.1007/978-1-4757-5559-6_3","url":null,"abstract":"","PeriodicalId":91823,"journal":{"name":"Trends in polymer science","volume":"54 1","pages":"33-40"},"PeriodicalIF":0.0,"publicationDate":"1997-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"51031279","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Circular nucleic acid molecules can have chemical and biological properties very different from those of the corresponding linear nucleic acid polymers. Described here are methods used recently for construction of such circular molecules, and some of the properties that can arise from making this topological change. Among the unusual properties found for circular nucleic acids are: strong resistance to degradation in biological media; high affinity of binding to other nucleic acids; high sequence selectivity in nucleic acid binding; topological linkage to biomolecules; and the ability to template the synthesis of specific repeating nucleic acid and protein polymers. These properties may be useful in biochemical, medical diagnostic and therapeutic applications.
{"title":"Topologically Modified Biopolymers: Properties of Synthetic Circular DNAs and RNAs.","authors":"Eric T Kool","doi":"","DOIUrl":"","url":null,"abstract":"<p><p>Circular nucleic acid molecules can have chemical and biological properties very different from those of the corresponding linear nucleic acid polymers. Described here are methods used recently for construction of such circular molecules, and some of the properties that can arise from making this topological change. Among the unusual properties found for circular nucleic acids are: strong resistance to degradation in biological media; high affinity of binding to other nucleic acids; high sequence selectivity in nucleic acid binding; topological linkage to biomolecules; and the ability to template the synthesis of specific repeating nucleic acid and protein polymers. These properties may be useful in biochemical, medical diagnostic and therapeutic applications.</p>","PeriodicalId":91823,"journal":{"name":"Trends in polymer science","volume":"3 12","pages":"396-402"},"PeriodicalIF":0.0,"publicationDate":"1995-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5199043/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140289817","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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